CID 1391281

477329-96-7

Structural Information

Molecular Formula
C22H14ClF2N3O2S
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC(=O)NC3=CC(=C(C=C3)F)F)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H14ClF2N3O2S/c23-13-5-8-15(9-6-13)28-21(30)16-3-1-2-4-19(16)27-22(28)31-12-20(29)26-14-7-10-17(24)18(25)11-14/h1-11H,12H2,(H,26,29)
InChIKey
TVFYVAIAGVMNTB-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.04633 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.053606 201.9
[M+Na]+ 480.035548 213.0
[M-H]- 456.039054 207.6
[M+NH4]+ 475.080153 210.0
[M+K]+ 496.009488 203.4
[M+H-H2O]+ 440.043590 189.9
[M+HCOO]- 502.044531 210.8
[M+CH3COO]- 516.060181 210.4
[M+Na-2H]- 478.020996 202.9
[M]+ 457.04578142 205.9
[M]- 457.04687858 205.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.